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Sulfamethoxazole
CAS: 723-46-6 | C10H11N3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
723-46-6
Molecular Formula:
C10H11N3O3S
Molecular Mass:
253.28 g/mol
Names and Synonyms:
Sulfamethoxazole
Benzenesulfonamide, 4-amino-N-(5-methyl-3-isoxazolyl)-
Sulfanilamide, N1-(5-methyl-3-isoxazolyl)-
4-Amino-N-(5-methyl-3-isoxazolyl)benzenesulfonamide
MS 53
Ro 4-2130
Gantanol
N1-(5-Methyl-3-isoxazolyl)sulfanilamide
5-Methyl-3-sulfanilamidoisoxazole
Sinomin
Sulfamethalazole
Sulfamethoxazole
3-Sulfanilamido-5-methylisoxazole
Sulfisomezole
Sulphamethoxazole
Radonil
Sulfamethoxazol
4-Amino-N-(5-methyl-3-isoxazolyl)benzensulfonamide
NSC 147832
STX 608
3-(p-Aminobenzenesulfonamido)-5-methylisoxazole
N-(5-Methylisoxazol-3-yl)-4-aminobenzenesulfonamide
Identifiers:
SMILES:
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
InChI:
InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
Key Properties
Melting Point
167 °C
CAS Common Chemistry
Density
1.49 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.28 g/mol | CAS Common Chemistry |
| 253.28300000000002 g/mol | RDKit | |
| 253.052112212 g/mol | RDKit | |
| Density | 1.49 g/cm³ | CAS Common Chemistry |
| 1.4895 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=S(=O)(NC1=NOC(=C1)C)C2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167 °C | CAS Common Chemistry |
| Name | Sulfamethoxazole | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 98.22 Ų | RDKit |
| LogP | 1.3660199999999998 | RDKit |
| Molar Refractivity | 62.90290000000002 | RDKit |
